so what should i do, which method i use<div><br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, May 5, 2024 at 6:02:40 PM UTC+8 Marcella Iannuzzi wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">It is not possible to calculate this property with this method for your system with cp2k!<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, May 5, 2024 at 11:54:24 AM UTC+2 <a href data-email-masked rel="nofollow">rafiq...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">(Please check my input file, when i remove the pbc then my system will not treat as periodic) so what should i change in my input please consider my input , thanks for your response<div><br>&GLOBAL<br>  PROJECT MoP100-44-pos-1<br>  PRINT_LEVEL LOW<br>  RUN_TYPE VIBRATIONAL_ANALYSIS<br>&END GLOBAL<br><br>&FORCE_EVAL<br>  METHOD Quickstep<br>  &SUBSYS<br>    &CELL<br>      A    12.87500000     0.00000000     0.00000000<br>      B     6.43800000    11.15094310     0.00000000<br>      C     0.00000000     0.00000000    31.10900000<br>      PERIODIC XYZ <br>    &END CELL<br>    &COORD<br>      Mo          3.21900000    1.85900000    1.58700000<br>      Mo          3.21900000    1.85900000    4.76100000<br>      Mo          3.21900000    1.85900000    7.93500000<br>      Mo          3.21900000    1.85900000   11.00400000<br>      P           0.00000000    0.00000000    0.00000000<br>      P           0.00000000    0.00000000    3.17400000<br>      P           0.00000000    0.00000000    6.34800000<br>      P          12.87500000    0.00000000    9.58600000<br>      Mo          6.43800000    1.85900000    1.58700000<br>      Mo          6.43800000    1.85900000    4.76100000<br>      Mo          6.43800000    1.85900000    7.93500000<br>      Mo          6.43800000    1.85900000   11.00400000<br>      P           3.21900000    0.00000000    0.00000000<br>      P           3.21900000    0.00000000    3.17400000<br>      P           3.21900000    0.00000000    6.34800000<br>      P           3.21900000    0.00000000    9.58600000<br>      Mo          9.65600000    1.85900000    1.58700000<br>      Mo          9.65600000    1.85900000    4.76100000<br>      Mo          9.65600000    1.85900000    7.93500000<br>      Mo          9.65600000    1.85900000   11.00400000<br>      P           6.43800000    0.00000000    0.00000000<br>      P           6.43800000    0.00000000    3.17400000<br>      P           6.43800000    0.00000000    6.34800000<br>      P           6.43800000    0.00000000    9.58600000<br>      Mo         12.87500000    1.85900000    1.58700000<br>      Mo         12.87500000    1.85900000    4.76100000<br>      Mo         12.87500000    1.85900000    7.93500000<br>      Mo         12.87500000    1.85900000   11.00400000<br>      P           9.65600000    0.00000000    0.00000000<br>      P           9.65600000    0.00000000    3.17400000<br>      P           9.65600000    0.00000000    6.34800000<br>      P           9.65600000    0.00000000    9.58600000<br>      Mo          4.82800000    4.64600000    1.58700000<br>      Mo          4.82800000    4.64600000    4.76100000<br>      Mo          4.82800000    4.64600000    7.93500000<br>      Mo          4.82800000    4.64600000   11.00400000<br>      P           1.60900000    2.78800000    0.00000000<br>      P           1.60900000    2.78800000    3.17400000<br>      P           1.60900000    2.78800000    6.34800000<br>      P          14.48500000    2.78800000    9.58600000<br>      Mo          8.04700000    4.64600000    1.58700000<br>      Mo          8.04700000    4.64600000    4.76100000<br>      Mo          8.04700000    4.64600000    7.93500000<br>      Mo          8.04700000    4.64600000   11.00400000<br>      P           4.82800000    2.78800000    0.00000000<br>      P           4.82800000    2.78800000    3.17400000<br>      P           4.82800000    2.78800000    6.34800000<br>      P           4.82800000    2.78800000    9.58600000<br>      Mo         11.26600000    4.64600000    1.58700000<br>      Mo         11.26600000    4.64600000    4.76100000<br>      Mo         11.26600000    4.64600000    7.93500000<br>      Mo         11.26600000    4.64600000   11.00400000<br>      P           8.04700000    2.78800000    0.00000000<br>      P           8.04700000    2.78800000    3.17400000<br>      P           8.04700000    2.78800000    6.34800000<br>      P           8.04700000    2.78800000    9.58600000<br>      Mo         14.48500000    4.64600000    1.58700000<br>      Mo         14.48500000    4.64600000    4.76100000<br>      Mo         14.48500000    4.64600000    7.93500000<br>      Mo         14.48500000    4.64600000   11.00400000<br>      P          11.26600000    2.78800000    0.00000000<br>      P          11.26600000    2.78800000    3.17400000<br>      P          11.26600000    2.78800000    6.34800000<br>      P          11.26600000    2.78800000    9.58600000<br>      Mo          6.43800000    7.43400000    1.58700000<br>      Mo          6.43800000    7.43400000    4.76100000<br>      Mo          6.43800000    7.43400000    7.93500000<br>      Mo          6.43800000    7.43400000   11.00400000<br>      P           3.21900000    5.57600000    0.00000000<br>      P           3.21900000    5.57600000    3.17400000<br>      P           3.21900000    5.57600000    6.34800000<br>      P           3.21900000    5.57600000    9.58600000<br>      Mo          9.65600000    7.43400000    1.58700000<br>      Mo          9.65600000    7.43400000    4.76100000<br>      Mo          9.65600000    7.43400000    7.93500000<br>      Mo          9.65600000    7.43400000   11.00400000<br>      P           6.43800000    5.57600000    0.00000000<br>      P           6.43800000    5.57600000    3.17400000<br>      P           6.43800000    5.57600000    6.34800000<br>      P           6.43800000    5.57600000    9.58600000<br>      Mo         12.87500000    7.43400000    1.58700000<br>      Mo         12.87500000    7.43400000    4.76100000<br>      Mo         12.87500000    7.43400000    7.93500000<br>      Mo         12.87500000    7.43400000   11.00400000<br>      P           9.65600000    5.57600000    0.00000000<br>      P           9.65600000    5.57600000    3.17400000<br>      P           9.65600000    5.57600000    6.34800000<br>      P           9.65600000    5.57600000    9.58600000<br>      Mo         16.09400000    7.43400000    1.58700000<br>      Mo         16.09400000    7.43400000    4.76100000<br>      Mo         16.09400000    7.43400000    7.93500000<br>      Mo         16.09400000    7.43400000   11.00400000<br>      P          12.87500000    5.57600000    0.00000000<br>      P          12.87500000    5.57600000    3.17400000<br>      P          12.87500000    5.57600000    6.34800000<br>      P          12.87500000    5.57600000    9.58600000<br>      Mo          8.04700000   10.22200000    1.58700000<br>      Mo          8.04700000   10.22200000    4.76100000<br>      Mo          8.04700000   10.22200000    7.93500000<br>      Mo          8.04700000   10.22200000   11.00400000<br>      P           4.82800000    8.36300000    0.00000000<br>      P          17.70300000    8.36300000    3.17400000<br>      P          17.70300000    8.36300000    6.34800000<br>      P           4.82800000    8.36300000    9.58600000<br>      Mo         11.26600000   10.22200000    1.58700000<br>      Mo         11.26600000   10.22200000    4.76100000<br>      Mo         11.26600000   10.22200000    7.93500000<br>      Mo         11.26600000   10.22200000   11.00400000<br>      P           8.04700000    8.36300000    0.00000000<br>      P           8.04700000    8.36300000    3.17400000<br>      P           8.04700000    8.36300000    6.34800000<br>      P           8.04700000    8.36300000    9.58600000<br>      Mo         14.48500000   10.22200000    1.58700000<br>      Mo         14.48500000   10.22200000    4.76100000<br>      Mo         14.48500000   10.22200000    7.93500000<br>      Mo         14.48500000   10.22200000   11.00400000<br>      P          11.26600000    8.36300000    0.00000000<br>      P          11.26600000    8.36300000    3.17400000<br>      P          11.26600000    8.36300000    6.34800000<br>      P          11.26600000    8.36300000    9.58600000<br>      Mo         17.70300000   10.22200000    1.58700000<br>      Mo         17.70300000   10.22200000    4.76100000<br>      Mo         17.70300000   10.22200000    7.93500000<br>      Mo         17.70300000   10.22200000   11.00400000<br>      P          14.48500000    8.36300000    0.00000000<br>      P          14.48500000    8.36300000    3.17400000<br>      P          14.48500000    8.36300000    6.34800000<br>      P          14.48500000    8.36300000    9.58600000<br>    &END COORD<br>    &KIND Mo<br>      ELEMENT Mo<br>      BASIS_SET DZVP-MOLOPT-SR-GTH-q14<br>      POTENTIAL GTH-PBE<br>    &END KIND<br>    &KIND P<br>      ELEMENT P<br>      BASIS_SET DZVP-MOLOPT-SR-GTH-q5<br>      POTENTIAL GTH-PBE<br>    &END KIND<br>  &END SUBSYS<br><br>  &DFT<br>    BASIS_SET_FILE_NAME  BASIS_MOLOPT<br>    POTENTIAL_FILE_NAME  POTENTIAL<br>#   WFN_RESTART_FILE_NAME MoP100-44-pos-1-RESTART.kp<br>    CHARGE    0 <br>    MULTIPLICITY    1 <br>    &KPOINTS<br>      SCHEME MONKHORST-PACK  3  3  1<br>    &END KPOINTS<br>    &QS<br>      EPS_DEFAULT 1.0E-12 <br>#     EXTRAPOLATION USE_PREV_P <br>    &END QS<br>    &POISSON<br>      PERIODIC XYZ <br>      PSOLVER PERIODIC <br>    &END POISSON<br>    &XC<br>      &XC_FUNCTIONAL PBE<br>      &END XC_FUNCTIONAL<br>      &VDW_POTENTIAL<br>        POTENTIAL_TYPE PAIR_POTENTIAL<br>        &PAIR_POTENTIAL<br>          PARAMETER_FILE_NAME dftd3.dat<br>          TYPE DFTD3(BJ)<br>          REFERENCE_FUNCTIONAL PBE<br>          #CALCULATE_C9_TERM T <br>        &END PAIR_POTENTIAL<br>      &END VDW_POTENTIAL<br>    &END XC<br>    &MGRID<br>      CUTOFF  500<br>      REL_CUTOFF  65<br>    &END MGRID<br>    &SCF<br>      MAX_SCF 300<br>      EPS_SCF 1.0E-8 <br>#     SCF_GUESS RESTART <br>#     IGNORE_CONVERGENCE_FAILURE <br>      &DIAGONALIZATION<br>        ALGORITHM STANDARD <br>      &END DIAGONALIZATION<br>      &MIXING <br>        METHOD BROYDEN_MIXING<br>        ALPHA 0.4 <br>        NBROYDEN 8 <br>      &END MIXING<br>      &SMEAR<br>        METHOD FERMI_DIRAC<br>        ELECTRONIC_TEMPERATURE 300 <br>      &END SMEAR<br>      ADDED_MOS    64 <br>      &PRINT<br>        &RESTART <br><span style="white-space:pre">   </span>BACKUP_COPIES 0 <br>        &END RESTART<br>      &END PRINT<br>    &END SCF<br>   &END DFT<br>&END FORCE_EVAL<br><br>&MOTION<br>  &CONSTRAINT<br>    &FIXED_ATOMS <br>      COMPONENTS_TO_FIX XYZ <br>      LIST 1 2 3 5 6 7 9 10 11 13 14 15 17 18 19 21 22 23 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 49 50 51 53 54 55 57 58 59 61 62 63 65 66 67 69 70 71 73 74 75 77 78 79 81 82 83 85 86 87 89 90 91 93 94 95 97 98 99 101 102 103 105 106 107 109 110 111 113 114 115 117 118 119 121 122 123 125 126 127<br>    &END FIXED_ATOMS<br>  &END CONSTRAINT<br>  &PRINT<br>    &RESTART<br>      BACKUP_COPIES 0 <br>    &END RESTART<br>  &END PRINT<br>&END MOTION<br>&VIBRATIONAL_ANALYSIS<br>  DX 0.1 <br>  NPROC_REP 60 <br></div><div>  TC_PRESSURE 101325<br>  TC_TEMPERATURE 298.15 <br>  THERMOCHEMISTRY T <br></div><div>  INTENSITIES T <br>  FULLY_PERIODIC T <br>  &PRINT<br>    &MOLDEN_VIB <br>    &END MOLDEN_VIB<br>  &END PRINT<br>&END VIBRATIONAL_ANALYSIS<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, May 5, 2024 at 5:18:00 PM UTC+8 Marcella Iannuzzi wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi ....<div><br></div><div>This property is calculated only for molecule in gas phase, and not when PBC are used</div><div>Regards</div><div>Marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, May 4, 2024 at 4:27:07 PM UTC+2 <a rel="nofollow">rafiq...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">Like what should I write in input file for thermochemistry calculation?</div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 4 May 2024, 9:32 pm Marcella Iannuzzi, <<a rel="nofollow">marci...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi...<div><br></div><div><br><span style="box-sizing:border-box;font-weight:700;margin:0px 0px 6px;display:table;font-size:14.4px;line-height:normal;background:repeat rgb(231,242,250);color:rgb(41,128,185);border-top-width:3px;border-top-style:solid;border-top-color:rgb(106,176,222);padding:6px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;color:rgb(0,0,0)"><span style="box-sizing:border-box">THERMOCHEMISTRY</span></span><em style="box-sizing:border-box;display:inline-block;padding-right:8px;max-width:100%"><span style="box-sizing:border-box"><span style="box-sizing:border-box">:</span></span><span style="box-sizing:border-box"> </span><span style="box-sizing:border-box">logical</span></em><em style="box-sizing:border-box;display:inline-block;padding-right:8px;max-width:100%"><span style="box-sizing:border-box"></span><span style="box-sizing:border-box"><span style="box-sizing:border-box">=</span></span><span style="box-sizing:border-box"> </span><span style="box-sizing:border-box">F</span></em><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html#CP2K_INPUT.VIBRATIONAL_ANALYSIS.THERMOCHEMISTRY" title="Link to this definition" style="box-sizing:border-box;color:rgb(64,64,64);display:inline-block;font-weight:normal;font-stretch:normal;line-height:1;font-family:FontAwesome;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;font-size:14.4px;opacity:0;margin-left:0.5em" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html%23CP2K_INPUT.VIBRATIONAL_ANALYSIS.THERMOCHEMISTRY&source=gmail&ust=1714990913189000&usg=AOvVaw2IS9gMgrgWuJRtoE6y1dTq"></a></span><span style="font-size:16px;box-sizing:border-box;margin:0px 0px 12px 24px;line-height:24px;color:rgb(64,64,64);font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><p style="box-sizing:border-box;line-height:24px;margin:0px 0px 12px"><strong style="box-sizing:border-box">Lone keyword:</strong> <span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;max-width:100%;background-image:none;background-position:0% 0%;background-size:auto;background-repeat:repeat;background-origin:padding-box;background-clip:border-box;border:1px solid rgb(225,228,229);padding:2px 5px;color:rgb(231,76,60);overflow-x:auto"><span style="box-sizing:border-box">T</span></span></p><p style="box-sizing:border-box;line-height:24px;margin:0px">Calculation of the thermochemical data. <b>Valid for molecules in the gas phase.</b></p><p style="box-sizing:border-box;line-height:24px;margin:0px"><br></p><p style="box-sizing:border-box;line-height:24px;margin:0px">Regards</p><p style="box-sizing:border-box;line-height:24px;margin:0px">Marcella</p></span></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, May 3, 2024 at 2:23:20 PM UTC+2 <a rel="noreferrer nofollow">rafiq...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>&VIBRATIONAL_ANALYSIS</div>  DX 0.1 <br>  NPROC_REP 48<br>  TC_PRESSURE 101325 <br>  TC_TEMPERATURE 298.15 <br>  THERMOCHEMISTRY T<br>  FULLY_PERIODIC T<br>&END VIBRATIONAL_ANALYSIS<br><div><br></div><div>Why in output file no thermochemistry? See my output file.</div><div><br></div><div>VIB|                       142                  143                  144<br> VIB|Frequency (cm^-1)   439.322414           439.460912           445.868786<br> VIB|Red.Masses (a.u.)    34.271393            34.269852            34.289785<br> VIB|Frc consts (a.u.)     0.003268             0.003272             0.003469<br>  ATOM  EL             X     Y     Z        X     Y     Z        X     Y     Z  <br>     3  Mo            0.01 -0.00  0.02    -0.00  0.00  0.03    -0.00 -0.00 -0.03<br>     4  Mo            0.02 -0.00 -0.03    -0.00  0.01 -0.07     0.00  0.00 -0.05<br>     8  P            -0.28  0.04  0.00     0.08 -0.17  0.00     0.00  0.00  0.24<br>    11  Mo           -0.01 -0.00 -0.00     0.00 -0.00 -0.03    -0.00 -0.00 -0.03<br>    12  Mo           -0.02 -0.01  0.00     0.00 -0.01  0.07     0.00  0.00 -0.05<br>    16  P             0.28  0.12  0.00    -0.08  0.17 -0.00     0.00  0.00  0.24<br>    19  Mo            0.01 -0.00  0.02    -0.00  0.00  0.03     0.00 -0.00 -0.03<br>    20  Mo            0.02 -0.00 -0.03    -0.00  0.01 -0.07    -0.00  0.00 -0.05<br>    24  P            -0.28  0.04  0.00     0.08 -0.16  0.00     0.00 -0.00  0.24<br>    27  Mo           -0.01 -0.00 -0.00     0.00 -0.00 -0.03     0.00 -0.00 -0.03<br>    28  Mo           -0.02 -0.01  0.00     0.00 -0.01  0.07    -0.00  0.00 -0.05<br>    32  P             0.28  0.12 -0.00    -0.08  0.16 -0.01    -0.00 -0.00  0.24<br>    35  Mo           -0.00 -0.00 -0.04    -0.01  0.00  0.01     0.00  0.00 -0.03<br>    36  Mo           -0.00 -0.00  0.08    -0.02  0.00 -0.02    -0.00 -0.00 -0.05<br>    40  P             0.07  0.08 -0.01     0.29 -0.04  0.00     0.00 -0.00  0.24<br>    43  Mo            0.00  0.00  0.02     0.01 -0.00 -0.01     0.00  0.00 -0.03<br>    44  Mo            0.00  0.01 -0.05     0.02 -0.00  0.02    -0.00 -0.00 -0.05<br>    48  P            -0.07 -0.24  0.00    -0.29  0.04  0.00    -0.00 -0.00  0.24<br>    51  Mo           -0.00 -0.00 -0.04    -0.01  0.00  0.01     0.00  0.00 -0.03<br>    52  Mo           -0.00 -0.00  0.08    -0.02  0.00 -0.02     0.00 -0.00 -0.05<br>    56  P             0.07  0.08 -0.01     0.29 -0.04  0.00     0.00 -0.00  0.25<br>    59  Mo            0.00  0.00  0.02     0.01 -0.00 -0.01    -0.00  0.00 -0.03<br>    60  Mo            0.00  0.01 -0.05     0.02 -0.00  0.02     0.00 -0.00 -0.05<br>    64  P            -0.07 -0.24  0.00    -0.29  0.04 -0.00     0.00  0.00  0.24<br>    67  Mo            0.01 -0.00  0.02    -0.00  0.00  0.03    -0.00 -0.00 -0.03<br>    68  Mo            0.02 -0.00 -0.03    -0.00  0.01 -0.07     0.00 -0.00 -0.05<br>    72  P            -0.27  0.04  0.00     0.07 -0.17  0.00     0.00  0.00  0.24<br>    75  Mo           -0.01 -0.00 -0.00     0.00 -0.00 -0.03     0.00 -0.00 -0.03<br>    76  Mo           -0.02 -0.01  0.00     0.00 -0.01  0.07    -0.00 -0.00 -0.05<br>    80  P             0.27  0.12  0.00    -0.07  0.17 -0.00     0.00  0.00  0.24<br>    83  Mo            0.01 -0.00  0.02    -0.00  0.00  0.03    -0.00 -0.00 -0.03<br>    84  Mo            0.02 -0.00 -0.03    -0.00  0.01 -0.07    -0.00 -0.00 -0.05<br>    88  P            -0.27  0.04  0.00     0.07 -0.17  0.00    -0.00  0.00  0.24<br>    91  Mo           -0.01 -0.00 -0.00     0.00 -0.00 -0.03     0.00  0.00 -0.03<br>    92  Mo           -0.02 -0.01  0.00     0.00 -0.01  0.07     0.00 -0.00 -0.05<br>    96  P             0.27  0.12 -0.00    -0.07  0.17 -0.00    -0.00  0.00  0.24<br>    99  Mo           -0.00 -0.00 -0.04    -0.01  0.00  0.01    -0.00  0.00 -0.03<br>   100  Mo           -0.00 -0.00  0.08    -0.02  0.00 -0.02    -0.00  0.00 -0.05<br>   104  P             0.07  0.08 -0.01     0.29 -0.04 -0.00    -0.00 -0.00  0.24<br>   107  Mo            0.00  0.01  0.02     0.01 -0.00 -0.01     0.00  0.00 -0.03<br>   108  Mo            0.00  0.01 -0.05     0.02 -0.00  0.02    -0.00  0.00 -0.05<br>   112  P            -0.07 -0.24  0.00    -0.29  0.04 -0.00    -0.00 -0.00  0.24<br>   115  Mo           -0.00 -0.00 -0.04    -0.01  0.00  0.01    -0.00 -0.00 -0.03<br>   116  Mo           -0.00 -0.00  0.08    -0.02  0.00 -0.02     0.00  0.00 -0.05<br>   120  P             0.07  0.08 -0.00     0.29 -0.05  0.00     0.00 -0.00  0.24<br>   123  Mo            0.00  0.01  0.02     0.01 -0.00 -0.01     0.00  0.00 -0.03<br>   124  Mo            0.00  0.01 -0.05     0.02 -0.00  0.02    -0.00 -0.00 -0.05<br>   128  P            -0.07 -0.24  0.00    -0.29  0.05 -0.00     0.00 -0.00  0.24<br><br><br><br> -------------------------------------------------------------------------------<br> -                                                                             -<br> -                                DBCSR STATISTICS                             -<br> -                                                                             -<br> -------------------------------------------------------------------------------<br> COUNTER                                    TOTAL       BLAS       SMM       ACC<br> flops inhomo. stacks                           0       0.0%      0.0%      0.0%<br> flops total                         0.000000E+00       0.0%      0.0%      0.0%<br> flops max/rank                      0.000000E+00       0.0%      0.0%      0.0%<br> matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%<br> matmuls total                                  0       0.0%      0.0%      0.0%<br> number of processed stacks                     0       0.0%      0.0%      0.0%<br> average stack size                                     0.0       0.0       0.0<br> marketing flops                     0.000000E+00<br> -------------------------------------------------------------------------------<br> -                                                                             -<br> -                      DBCSR MESSAGE PASSING PERFORMANCE                      -<br> -                                                                             -<br> -------------------------------------------------------------------------------<br> ROUTINE             CALLS      AVE VOLUME [Bytes]<br> MP_Bcast                1                     12.<br> MP_Allreduce      1316782                      8.<br> MP_Alltoall      12045666                 733641.<br> -------------------------------------------------------------------------------<br><br></div></blockquote></div>

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